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Dy2Y8Al

Alexandria ALEX

Alex-ID: agm003522010 · 空间群: C2/m (#12)

基础信息

化学式
Dy2Y8Al
Alex-ID
agm003522010
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
339.60
ų
晶胞参数 a
5.4962
Å
晶胞参数 b
6.4433
Å
晶胞参数 c
9.9983
Å
α 角
86.12
°
β 角
105.95
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Y8Al
Dy
2.00 · 18.2%
Y
8.00 · 72.7%
Al
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.0430
eV/atom
形成能
-0.0465
eV/atom
校正后总能量
-65.1686
eV
原始总能量
-65.1686
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
15.5071
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C8_306_spg12

分解产物

Dy5Y Y2Al DyY5

计算时间

2022-03-13 17:09:35.375975

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003522010).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003522010
data_agm003522010
_cell_length_a     5.49620
_cell_length_b     6.44329
_cell_length_c     9.99828
_cell_angle_alpha  86.12299
_cell_angle_beta   105.95351
_cell_angle_gamma  90.00000
_cell_volume       339.59559
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.75848 0.33536 0.51696 1.00000
  Dy2 Dy 0.24152 0.66464 0.48304 1.00000
  Y1 Y 0.42228 0.60417 0.84456 1.00000
  Y2 Y 0.65769 0.87608 0.31539 1.00000
  Y3 Y 0.84462 0.81072 0.68924 1.00000
  Y4 Y 0.95719 0.25259 0.91438 1.00000
  Y5 Y 0.15538 0.18928 0.31076 1.00000
  Y6 Y 0.34231 0.12392 0.68461 1.00000
  Y7 Y 0.57772 0.39583 0.15544 1.00000
  Y8 Y 0.04281 0.74741 0.08562 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
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